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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C |
|---|---|
| IUPAC Name | 4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonic acid |
| InChIKey | XTMCEBZOWCIYQF-UHFFFAOYSA-N |
| INCHI | 1S/C17H20N4O5S/c1-4-6-14-18-10(3)15-17(22)19-16(20-21(14)15)12-9-11(27(23,24)25)7-8-13(12)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,22)(H,23,24,25) |
| Isomeric SMILES | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)O)OCC)C |
| PubChem CID | 135483690 |
| Molecular Weight | 392.43 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonic acids and derivatives |
| Alternative Parents | Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles 1,2,4-triazines Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Phenol ether - Alkyl aryl ether - N-substituted imidazole - Triazine - 1,2,4-triazine - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Ether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 392.400 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 392.115 Da |
| Monoisotopic Mass | 392.115 Da |
| Topological Polar Surface Area | 131.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 692.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![3-(1,4-Dihydro-5-methyl-4-oxo-7-propylimidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxybenzenesulfonic acid , CAS No.437717-43-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)